Information card for entry 7026928

Structure parameters

• Formula: C22 H31 Cl3 N4 O Zn
• Calculated formula: C22 H31 Cl3 N4 O Zn
• SMILES: [Zn](Cl)(Cl)(Cl)[NH]1CCN2CC[NH2+]CCN(CC1)Cc1c(Oc3c(C2)cccc3)cccc1
• Title of publication: Proton and metal binding by cyclen-based highly rigid cryptands.
• Authors of publication: Bazzicalupi, Carla; Bencini, Andrea; Ciattini, Samuele; Denat, Franck; Désogère, Pauline; Goze, Christine; Matera, Irene; Valtancoli, Barbara
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 48
• Pages of publication: 11643 - 11653
• a: 8.7838 ± 0.0002 Å
• b: 14.7915 ± 0.0003 Å
• c: 18.3776 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2387.72 ± 0.08 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No